BioLiP

PDB

BioLiP

PDB CCD ID:

6WM

Number of entries in BioLiP:

Chemical formula:

C25 H30 O2

InChI:

InChI=1S/C25H30O2/c1-25-12-11-21-20-10-8-19(26)14-17(20)7-9-22(21)23(25)15-18(24(25)27)13-16-5-3-2-4-6-16/h2-6,8,10,14,18,21-24,26-27H,7,9,11-13,15H2,1H3/t18-,21+,22+,23-,24-,25-/m0/s1

InChIKey:

BLOLGUACGJBTQO-SKKBRJBHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@@H]([C@@H]2O)Cc5ccccc5)O
OpenEye OEToolkits 2.0.5	CC12CCC3c4ccc(cc4CCC3C1CC(C2O)Cc5ccccc5)O
CACTVS 3.385	C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](Cc5ccccc5)[CH]2O
CACTVS 3.385	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](Cc5ccccc5)[C@@H]2O

Name:

(8~{R},9~{S},13~{S},14~{S},16~{R},17~{S})-13-methyl-16-(phenylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

ChEMBL:

CHEMBL270250

ZINC:

ZINC000013835231

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).